1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium

C98H100N8O8+8 — CID 138978353

IUPAC1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium
SMILESc1cc[n+](CCOc2cc3c(OCC[n+]4ccccc4)cc2Cc2ccc(cc2)Cc2cc(OCC[n+]4ccccc4)c(cc2OCC[n+]2ccccc2)Cc2cc(OCC[n+]4ccccc4)c(cc2OCC[n+]2ccccc2)Cc2ccc(cc2)Cc2cc(OCC[n+]4ccccc4)c(cc2OCC[n+]2ccccc2)C3)cc1
InChIInChI=1S/C98H100N8O8/c1-9-33-99(34-10-1)49-57-107-91-75-87-69-88-76-92(108-58-50-100-35-11-2-12-36-100)84(72-96(88)112-62-54-104-43-19-6-20-44-104)67-81-29-31-82(32-30-81)68-86-74-98(114-64-56-106-47-23-8-24-48-106)90(78-94(86)110-60-52-102-39-15-4-16-40-102)70-89-77-93(109-59-51-101-37-13-3-14-38-101)85(73-97(89)113-63-55-105-45-21-7-22-46-105)66-80-27-25-79(26-28-80)65-83(91)71-95(87)111-61-53-103-41-17-5-18-42-103/h1-48,71-78H,49-70H2/q+8
InChIKeyNOOYROYXNWKWKN-UHFFFAOYSA-N
MW1517.93 g/mol
LogP12.48
Rot. Bonds32

About 1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium

1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium (PubChem CID 138978353) has the molecular formula C98H100N8O8+8 and a molecular weight of 1517.93 g/mol. Its IUPAC name is 1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium
PubChem CID138978353
Molecular FormulaC98H100N8O8+8
Molecular Weight1517.93 g/mol
Exact Mass1516.76
IUPAC Name1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium
SMILESc1cc[n+](CCOc2cc3c(OCC[n+]4ccccc4)cc2Cc2ccc(cc2)Cc2cc(OCC[n+]4ccccc4)c(cc2OCC[n+]2ccccc2)Cc2cc(OCC[n+]4ccccc4)c(cc2OCC[n+]2ccccc2)Cc2ccc(cc2)Cc2cc(OCC[n+]4ccccc4)c(cc2OCC[n+]2ccccc2)C3)cc1
InChIInChI=1S/C98H100N8O8/c1-9-33-99(34-10-1)49-57-107-91-75-87-69-88-76-92(108-58-50-100-35-11-2-12-36-100)84(72-96(88)112-62-54-104-43-19-6-20-44-104)67-81-29-31-82(32-30-81)68-86-74-98(114-64-56-106-47-23-8-24-48-106)90(78-94(86)110-60-52-102-39-15-4-16-40-102)70-89-77-93(109-59-51-101-37-13-3-14-38-101)85(73-97(89)113-63-55-105-45-21-7-22-46-105)66-80-27-25-79(26-28-80)65-83(91)71-95(87)111-61-53-103-41-17-5-18-42-103/h1-48,71-78H,49-70H2/q+8
InChIKeyNOOYROYXNWKWKN-UHFFFAOYSA-N
XLogP12.48
TPSA104.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001517.93
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium?
The IUPAC name of 1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium (CID 138978353) is 1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium.
What is the SMILES notation for 1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium?
The canonical SMILES for 1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium is c1cc[n+](CCOc2cc3c(OCC[n+]4ccccc4)cc2Cc2ccc(cc2)Cc2cc(OCC[n+]4ccccc4)c(cc2OCC[n+]2ccccc2)Cc2cc(OCC[n+]4ccccc4)c(cc2OCC[n+]2ccccc2)Cc2ccc(cc2)Cc2cc(OCC[n+]4ccccc4)c(cc2OCC[n+]2ccccc2)C3)cc1.
What is the InChIKey of 1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium?
The InChIKey is NOOYROYXNWKWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H100N8O8/c1-9-33-99(34-10-1)49-57-107-91-75-87-69-88-76-92(108-58-50-100-35-11-2-12-36-100)84(72-96(88)112-62-54-104-43-19-6-20-44-104)67-81-29-31-82(32-30-81)68-86-74-98(114-64-56-106-47-23-8-24-48-106)90(78-94(86)110-60-52-102-39-15-4-16-40-102)70-89-77-93(109-59-51-101-37-13-3-14-38-101)85(73-97(89)113-63-55-105-45-21-7-22-46-105)66-80-27-25-79(26-28-80)65-83(91)71-95(87)111-61-53-103-41-17-5-18-42-103/h1-48,71-78H,49-70H2/q+8.
What are the key properties of 1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium?
1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium has a molecular weight of 1517.93 g/mol, XLogP of 12.48, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[9,19,24,33,35,39,41-heptakis(2-pyridin-1-ium-1-ylethoxy)-4-heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaenyl]oxy]ethyl]pyridin-1-ium is sourced from PubChem (CID 138978353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).